Compound Detail

CHEMBL39485

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CCN(CC)CCCNC(=O)/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL39485
Phase	Preclinical
Structure Type	MOL
InChI Key	QZHLOJGOYSUBAK-PSHJVPLCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.4

MW (Da)

4.87

ALogP

HBA

HBD

57.4

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.85	6.8	140.0	2
V-type proton ATPase 116 kDa subunit a 1 CHEMBL2683	IC50	6.75	6.15	180.0	2
V-type proton ATPase subunit B, kidney isoform CHEMBL3217	IC50	5.52	5.52	3000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	140.0	nM	6.85	In vitro inhibition of bone resorption by isolated Human osteoclastoma cells (EL...	9572882
V-type proton ATPase 116 kDa subunit a 1	IC50	=	180.0	nM	6.75	Compound was tested for inhibition of V-ATPase from Chicken osteoclasts (cOc)	9572882
Unchecked	IC50	=	180.0	nM	6.75	In vitro inhibition of bone resorption by isolated Human osteoclastoma cells by ...	9572882
V-type proton ATPase 116 kDa subunit a 1	IC50	=	2800.0	nM	5.55	Compound was tested for inhibition of V-ATPase from Chicken adrenal glands(cAG)	9572882
V-type proton ATPase subunit B, kidney isoform	IC50	=	3000.0	nM	5.52	Compound was tested for inhibition of V-ATPase from human kidney cortex(hK)	9572882

PubMed	DOI	Target Context	# Activities
9572882	10.1021/jm9800144	V-type proton ATPase 116 kDa subunit a 1	2
9572882	10.1021/jm9800144	Unchecked	2
9572882	10.1021/jm9800144	V-type proton ATPase subunit B, kidney isoform	1

Data from ChEMBL 36 via Core Engine